Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions - Softcover

Adamovic Ivana; Mark S. Gordon

 
9783639076059: Solvation Methods - Theoretical Perspectives: Development of Solvation Methods and their Implementation in Chemical Reactions
Softcover
ISBN 10: 3639076052 ISBN 13: 9783639076059
Verlag: VDM Verlag Dr. Müller, 2008

Inhaltsangabe

This work consists of two closely related parts:theory development and coding of correlation effectsin a model solvation potential and study of solventeffects on chemical reaction. The effective fragmentpotential-EFP method has been re-parameterized,using density functional theory-DFT. The DFT basedEFP method includes short-range correlation. The newmethod has been implemented in the electronicstructure code GAMESS.Formulas for the dynamicdipole polarizability, C6 dispersion coefficient anddispersion energy were derived and coded as a partof a treatment of the dispersion interactions in thegeneral solvation model, EFP2. Results are in goodagreement with experimental and theoretical data.The DFT based EFP method was used in the study ofmicrosolvation effects on the SN2 substitutionreaction. EFP1/DFT is found to reproduce QM resultswith high accuracy. Molecular structures andpotential energy surfaces for IHI- - Arn (n=1-7)were studied using the MP2. Observed trends in thestructural arrangement of the Ar atoms wereexplained through the analysis of the geometricalparameters and MP2 electrostatic potentials.

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Verlag
VDM Verlag Dr. Müller
Erscheinungsdatum
2008
Sprache
Englisch
ISBN 10 
3639076052
ISBN 13 
9783639076059
Einband
Taschenbuch
Anzahl der Seiten
172
Kontakt zum Hersteller
Nicht verfügbar
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